GENERAL INFO

Title: 000274649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -521.737755974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 0.1050 -0.9936 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5897 -81.0441 -72.2686 1.7006 2.4767 -3.3113

JOB |

Energies

Energy Value Units
SCF Done: -521.737781607 Eh
Zero-point correction 0.278133 Eh
Thermal correction to Energy 0.289904 Eh
Thermal correction to Enthalpy 0.290848 Eh
Thermal correction to Gibbs Free Energy 0.242631 Eh
Sum of electronic and zero-point Energies -521.459648 Eh
Sum of electronic and thermal Energies -521.447878 Eh
Sum of electronic and thermal Enthalpies -521.446934 Eh
Sum of electronic and thermal Free Energies -521.495151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2537 -0.0579 1.0002 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5916 -81.3338 -71.9932 -1.7883 -2.3996 -2.8862

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